CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6634_p0 (2963)

Formula C₁₇H₂₅NO₂

MW 275.39

InChIKey ADRPSBGLUHNVOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.7984

PSA 40.54

MR 82.8158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.82166

PM7_Total_Energy_ev -3202.80681

PM7_Electronic_Energy_ev -26249.41502

PM7_Dipole_Debye 4.88972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 289.53

PM7_COSMO_Volue_cubic_ang 350.04

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.216

PM7_Electronigativity_ev 4.216

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.1307427475425555

OPENEYE_Name (1~{S},3~{S},5~{R},8~{S},9~{R},10~{S},12~{S})-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.0^{1,12}.0^{3,8}]hexadec-14-en-16-one

SMILES C1=C(CC2CC(C3C2(C1=O)CC4C3CCN(C4)C)O)C

Canonical_SMILES CN1CC[C@H]2[C@@H](C1)C[C@@]13[C@@H]2[C@@H](O)C[C@@H]1CC(=CC3=O)C

InChI 1/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3

InChI_3D 1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/t11-,12+,13+,14+,16+,17-/m1/s1

AuxInfo 1/0/N:16,17,5,8,4,1,6,7,9,2,12,10,11,14,3,13,15,18,20,19/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;;s4s6;s5;s7s9s11;s11;s6s13;s3s7s10s13;s2;;s8s9s17;d3;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;3.9563,0,0;1.6691,2.4752,0;1.3955,-.1285,0;4.2653,-.9511,0;2.618,-1.4863,0;1,1.7321,0;2.9781,.2079,0;2.309,-.5352,0;2.4781,1.0739,0;2.5827,2.0685,0;1.5,.866,0;-1.5,.866,0;3.9052,-2.6453,0;3.5962,-1.6942,0;1.5,-.866,0;3.1235,3.7328,0;-.25,-.433,0;-.4698,1.9031,0;.0868,2.2245,0;3.9737,.4997,0;4.4514,.0696,0;1.2646,2.7691,0;1.9191,2.9082,0;1.241,-.604,0;.9064,-.0245,0;4.7068,-.7163,0;4.5731,-1.3451,0;2.6006,-1.986,0;2.1229,-1.5559,0;.75,1.299,0;2.4809,.2602,0;2.7981,-.6392,0;2.9672,1.1779,0;3.0718,1.9645,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;4.3807,-2.4908,0;3.4297,-2.7998,0;4.0597,-3.1208,0;3.6125,3.8368,0;

Duplicates ChEBI6634_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p0.sdf

Formula	C₁₇H₂₅NO₂
MW	275.39
InChIKey	ADRPSBGLUHNVOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.7984
PSA	40.54
MR	82.8158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.82166
PM7_Total_Energy_ev	-3202.80681
PM7_Electronic_Energy_ev	-26249.41502
PM7_Dipole_Debye	4.88972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	289.53
PM7_COSMO_Volue_cubic_ang	350.04
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.216
PM7_Electronigativity_ev	4.216
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.1307427475425555
OPENEYE_Name	(1~{S},3~{S},5~{R},8~{S},9~{R},10~{S},12~{S})-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.0^{1,12}.0^{3,8}]hexadec-14-en-16-one
SMILES	C1=C(CC2CC(C3C2(C1=O)CC4C3CCN(C4)C)O)C
Canonical_SMILES	CN1CC[C@H]2[C@@H](C1)C[C@@]13[C@@H]2[C@@H](O)C[C@@H]1CC(=CC3=O)C
InChI	1/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3
InChI_3D	1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/t11-,12+,13+,14+,16+,17-/m1/s1
AuxInfo	1/0/N:16,17,5,8,4,1,6,7,9,2,12,10,11,14,3,13,15,18,20,19/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;;s4s6;s5;s7s9s11;s11;s6s13;s3s7s10s13;s2;;s8s9s17;d3;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;3.9563,0,0;1.6691,2.4752,0;1.3955,-.1285,0;4.2653,-.9511,0;2.618,-1.4863,0;1,1.7321,0;2.9781,.2079,0;2.309,-.5352,0;2.4781,1.0739,0;2.5827,2.0685,0;1.5,.866,0;-1.5,.866,0;3.9052,-2.6453,0;3.5962,-1.6942,0;1.5,-.866,0;3.1235,3.7328,0;-.25,-.433,0;-.4698,1.9031,0;.0868,2.2245,0;3.9737,.4997,0;4.4514,.0696,0;1.2646,2.7691,0;1.9191,2.9082,0;1.241,-.604,0;.9064,-.0245,0;4.7068,-.7163,0;4.5731,-1.3451,0;2.6006,-1.986,0;2.1229,-1.5559,0;.75,1.299,0;2.4809,.2602,0;2.7981,-.6392,0;2.9672,1.1779,0;3.0718,1.9645,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;4.3807,-2.4908,0;3.4297,-2.7998,0;4.0597,-3.1208,0;3.6125,3.8368,0;
Duplicates	ChEBI6634_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p0.sdf